1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one

C30H26FN9O2 — CID 166544275

About 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one

1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one (PubChem CID 166544275) has the molecular formula C30H26FN9O2 and a molecular weight of 563.60 g/mol. Its IUPAC name is 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one
• PubChem CID: 166544275
• Molecular Formula: C30H26FN9O2
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CC2CCC(C1)N2c1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3F)c2n1
• InChI: InChI=1S/C30H26FN9O2/c1-3-4-27(41)38-14-19-5-6-20(15-38)40(19)25-10-8-23-29(37-25)30(34-16-32-23)36-22-7-9-24(18(2)28(22)31)42-21-11-12-39-26(13-21)33-17-35-39/h7-13,16-17,19-20H,5-6,14-15H2,1-2H3,(H,32,34,36)
• InChIKey: MLGBKWXVAJYSSO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one?

The IUPAC name of 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one (CID 166544275) is 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one?

The canonical SMILES for 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one is CC#CC(=O)N1CC2CCC(C1)N2c1ccc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3F)c2n1.

What is the InChIKey of 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one?

The InChIKey is MLGBKWXVAJYSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN9O2/c1-3-4-27(41)38-14-19-5-6-20(15-38)40(19)25-10-8-23-29(37-25)30(34-16-32-23)36-22-7-9-24(18(2)28(22)31)42-21-11-12-39-26(13-21)33-17-35-39/h7-13,16-17,19-20H,5-6,14-15H2,1-2H3,(H,32,34,36).

What are the key properties of 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one?

1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one has a molecular weight of 563.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]but-2-yn-1-one is sourced from PubChem (CID 166544275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).